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2-hydroxy-3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropanoic acid

2-hydroxy-3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropanoic acid

CAS: 78111-17-8

Formula: C44H68O13

SMILES: CC(CC(O)C1OC2CCC3(CCC(O3)C=CC(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1OC2(CCCCO2)CCC1C

IUPAC: 2-hydroxy-3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropanoic acid

InChI: InChI=1/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6

Composition: C (65.65%), H (8.51%), O (25.84%)

Molar Mass: 805.015

Atom Count: 125

Heavy Atom Count: 57

Properties
Properties
Common Names N/A
Aromatic Ring Count 0
Asymmetric Atom Count 17
Exact Mass 804.46599225
Formal Charge 0
FSP3 0.84
Hetero Ring Count 7
Hydrogen Bond Acceptor Count 13
Hydrogen Bond Donor Count 5
InChIKey QNDVLZJODHBUFM-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 210.78
Topological Polar Surface Area 182.83
Polarizability 83.89
Ring Count 7
Rotatable Bond Count 10

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